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Compound Detail

CHEMBL3781072

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CCOc1ccc(C(=O)NNc2c(C)cccc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3781072
Phase Preclinical
Structure Type MOL
InChI Key KOIZZUCNUYRTON-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

304.8
MW (Da)
3.80
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17ClN2O2
MW 304.78
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.80

Activity Summary

EC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 EC50 7.0 7.0 100.0 1
Enterovirus A71
CHEMBL612436
 EC50 6.41 6.25 390.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus EC50 = 100.0 nM 7.0 Antiviral activity against influenza A virus H5N1 infected in dog MDCK cells ass... 35212527
Enterovirus A71 EC50 = 390.0 nM 6.41 Antiviral activity against Human enterovirus 71 infected in monkey African green... 26885567
Enterovirus A71 EC50 = 820.0 nM 6.09 Antiviral activity against Enterovirus 71 infected in human RD cells after 24 to... 26885567

Literature References

PubMed DOI Target Context # Activities
26885567 10.1021/acs.jmedchem.5b01803 Enterovirus A71 2
26885567 10.1021/acs.jmedchem.5b01803 Unchecked 2
26885567 10.1021/acs.jmedchem.5b01803 RD 1
26885567 10.1021/acs.jmedchem.5b01803 Vero 1
35212527 10.1021/acs.jmedchem.1c01257 Influenza A virus 1
35212527 10.1021/acs.jmedchem.1c01257 MDCK 1
35212527 10.1021/acs.jmedchem.1c01257 ADMET 1

Data from ChEMBL 36 via Core Engine